Exploring the metal-free catalytic reduction of CO2 to methanol with saturated adamantane scaffolds of phosphine-borane frustrated Lewis pair: A DFT study [0.03%]
基于饱和金刚烷膦-硼烷类受限路易斯对催化CO2加氢合成甲醇的DFT研究
Tulsi R Patel,Bishwajit Ganguly
Tulsi R Patel
Frustrated Lewis pair (FLP) chemistry is an alternative strategy in the area of metal-free organic catalysis. This study reports adamantane as FLP molecular scaffold used to design new FLP (ambiphilic molecule) for the metal-free catalytic ...
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems [0.03%]
抗癌药物及UiO-66作为载体在药物传输系统中的分子动力学模拟研究
Tahereh Boroushaki,Mohammad G Dekamin,Seyyed Majid Hashemianzadeh et al.
Tahereh Boroushaki et al.
Targeted drug delivery systems are effective ways to reduce side effects and enhance the therapeutic efficacy of drugs. Metal-organic frameworks are a new class of porous materials that have been recently used as high-performance nanocarrie...
Deepak Kumar Panda,B L Bhargava
Deepak Kumar Panda
All-atom molecular dynamics simulations have been employed to study deep eutectic solvents (DESs) consisting of thymol or naphthol as hydrogen bond donor (HBD) and menthol as hydrogen bond acceptor (HBA). Radial and spatial distribution fun...
Molecular docking and molecular dynamics simulations studies on the protective and pathogenic roles of the amyloid-β peptide between herpesvirus infection and Alzheimer's disease [0.03%]
分子对接及分子动力学模拟研究疱疹病毒感染与阿尔茨海默病间Aβ肽的保护和致病作用
He-Cheng Wang,Qiu-Xian Zhang,Jing Zhao et al.
He-Cheng Wang et al.
The protective innate immune response of β-amyloid peptide (Aβ) has been indicated as a risk factor for Alzheimer's disease (AD) due to the rapid amyloidosis. In order to obtain molecular-level insights into the protective and pathogenic ...
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V [0.03%]
基于计算和体外实验的糖胺聚糖对半胱氨酸类天冬氨酰蛋白酶的结合特异性模式映射
K K Bojarski,J Sage,G Lalmanach et al.
K K Bojarski et al.
Human cysteine cathepsins are lysosomal proteases, which are involved in different biological processes. Their enzymatic activity can be regulated by glycosaminoglycans (GAGs): long linear periodic negatively charged polysaccharides, which ...
Molecular design of benzo[c][1,2,5]thiadiazole or thieno[3,4-d]pyridazine-based auxiliary acceptors through different anchoring groups in D-π-A-A framework: A DFT/TD-DFT study [0.03%]
基于不同的锚定基团，通过D-π-A-A框架设计苯并[c][1,2,5]噻二唑或噻吩[3,4-d]哒嗪类辅助受体的分子研究：一种DFT/TD-DFT方法
Lala Adetia Marlina,Winarto Haryadi,Rathawat Daengngern et al.
Lala Adetia Marlina et al.
Based on density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, a novel series of D-π-A-A porphyrin sensitizers adsorbed on the TiO2 cluster has been investigated. The D-π-A-A configurations contained a donor of iminodib...
Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory [0.03%]
基于键合演化理论解析环化缩合反应中环丙沙星和半卡巴腙的电子流动序列
Maraf Bake Mbah,Abel Idrice Adjieufack,Charnel Nguemo Nguimkeu et al.
Maraf Bake Mbah et al.
We have theoretically conducted a comprehensive investigation on the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide at the MN15/6-311++G(d,p) level of approximation. In order to revisit and understand the sequence of...
Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process [0.03%]
单壁碳纳米管作为药物载体的分子模拟及动力学研究：药物装载新见解
Natalia L von Ranke,Helena Carla Castro,Carlos R Rodrigues
Natalia L von Ranke
Cancer remains among the world's top devastating diseases, with millions of lives been affected each year. Conventional anticancer therapies are often far from ideal due to non-selective biodistribution. Therefore, the carbon nanotube (CNT)...
Structural dynamics of the cooperative binding of small inhibitors in human cytochrome P450 2C9 [0.03%]
人类细胞色素P450 2C9中微小抑制剂协同结合的结构动力学
Juan Cai,Rongwei Shi
Juan Cai
Some non-steroidal anti-inflammatory drugs (NSAIDs) exhibit atypical kinetic behavior when binding together with dapsone in CYP2C9. However, few studies about the detailed multi-drug binding dynamics in CYP2C9 have been reported. Here, mole...
The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group [0.03%]
卡铂与嘌呤和B族维生素配合物的理化性质评估
Beata Szefler,Przemysław Czeleń,Stefan Kruszewski et al.
Beata Szefler et al.
The positively charged products of Cisplatin hydrolysis can form bonds with Guanine and Adenine, showing the ability to crosslink with nucleobases within the double helical DNA, and leading to apoptosis of the neoplastic cell. It has been p...